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IBS-ZINC02091333

 MMsINC code: MMs01782335
Type: Neutral
Formula: C20H19N3O6
SMILES:   O1Cc2c(C1C1C(=O)N(Cc3ccc(OC)cc3)C(=O)NC1=O)c(O)c(nc2)C
InChI:   InChI=1/C20H19N3O6/c1-10-16(24)14-12(7-21-10)9-29-17(14)15-18(25)22-20(27)23(19(15)26)8-11-3-5-13(28-2)6-4-11/h3-7,15,17,24H,8-9H2,1-2H3,(H,22,25,27)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -2.7228  SlogP: 2.19862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153267  Sterimol/B1: 2.32979  Sterimol/B2: 3.89506  Sterimol/B3: 5.07449
  Sterimol/B4: 6.96797  Sterimol/L: 16.561 
 
 Surface and Volume Properties
  Accessible surface: 607.115  Positive charged surface: 438.369  Negative charged surface: 168.746  Volume: 347
  Hydrophobic surface: 421.797  Hydrophilic surface: 185.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.